GENERAL INFO

Title: Methidathion_CONF71_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/382205
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H11N2O4PS3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
S1 P4 2.093973
S1 C11 1.837383
S2 C12 1.792739
S2 C13 1.736381
S3 P4 1.909993
P4 O6 1.602196
P4 O5 1.594744
O5 C14 1.420444
O6 C15 1.421176
O7 C13 1.316427
O7 C16 1.422552
O8 C12 1.196027
N9 N10 1.359598
N9 C12 1.370164
N9 C11 1.424785
N10 C13 1.272677
C11 H17 1.086160
C11 H18 1.090484
C14 H20 1.092652
C14 H19 1.090329
C14 H21 1.086214
C15 H24 1.092166
C15 H22 1.090664
C15 H23 1.087539
C16 H26 1.085913
C16 H25 1.090959
C16 H27 1.090670

Total SCF energy

Value Units
Total Energy -2181.76436883 Eh
Nuclear Repulsion 1852.81904912 Eh
Electronic Energy -4034.58341795 Eh
One Electron Energy -6693.97094932 Eh
Two Electron Energy 2659.38753137 Eh
Potential Energy -4358.29880033 Eh
Kinetic Energy 2176.53443151 Eh
Virial Ratio 2.00240287
Dispersion correction -0.015906889 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.69603 0.48960 -1.20643
y 4.96556 -4.25616 0.70940
z -3.73710 3.02002 -0.71707
μ [Debye] 3.99711

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2181.76436883 Eh
Final Single Point Energy -2181.78027572
Nuclear Repulsion 1852.81904912 Eh
Dispersion correction -0.015906889 Eh

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